Shape Screening
Efficient ligand-based virtual screening of millions to billions of molecules
Overview
Shape Screening is a ligand-based workflow for efficiently screening ultra-large purchasable or synthesizable compound libraries. Chemically-intuitive ligand alignments are scored based on the quality of the shape overlap against a reference ligand. Shape Screening identifies potential hit molecules with activity even when they are topologically dissimilar to the known reference ligand, making it a powerful ligand-based screening method.
Access multiple Shape Screening workflows from a single access license
Quick Shape
Store and screen tens to hundreds of billions of molecules at speeds exceeding Shape GPU performance by 30% as well as reducing hard disk requirements by a factor of 100
Shape GPU
Perform GPU-accelerated high-throughput virtual screenings on millions of molecules with ~11,000 comparisons per second
Shape CPU
Screen hundreds of thousands to millions of molecules quickly on multiple CPUs
Key Capabilities
Generate intuitive and information rich, high-quality 3D alignments of common scaffolds
Identify true hits in libraries from one to over one billion compounds
Jump-start your screening with prepared compound libraries from vendors including Enamine, Mcule, Molport, WuXi, Millipore Sigma, and Sigma-Aldrich
Access multiple Shape Screening workflows from a single access license
Description of Shape Screening Workflows
| Workflow | Description | Library Size | Time to screen 4.0B (days) | Time to screen 6.5B (days) | Storage space for 6.5B (TB) |
|---|---|---|---|---|---|
| Quick Shape | Combination of 1D-SIM* prefilter and Shape CPU Screening | > 4.0 billion | 5.2 | 5.5‡ | 0.4 |
| Shape GPU | GPU-accelerated 3D screening | < 5.0 billion | 4.6 | 7.5‡ | 33 |
| Shape CPU | CPU-based 3D screening | < 10 million | NA | NA | NA |
QuickShape screening in the age of ultra-large libraries
Learn about QuickShape, an automated staged workflow combining both 1D and 3D approaches, which enables efficient 3D-Shape screenings for library sizes in the tens of billions of molecules.
Save compute time and effort using prepared commercial libraries for Shape Screening
Schrödinger has partnered with leading providers to help you access commercial databases of fragments, lead-like, near drug-like, and drug-like compounds ranging from millions to billions of compounds encompassing a vast chemical space.
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